1-amino-4-(phenylamino)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 798723
• Molecular Formular: C20H14N2O2
• Molecular Mass: 314.33736
• Monoisotopic Mass: 314.1055277
• SMILES: c1(ccc(c2C(=O)c3ccccc3C(=O)c12)Nc1ccccc1)N
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c(ccc2N)Nc1ccccc1
• InChI: InChI=1S/C20H14N2O2/c21-15-10-11-16(22-12-6-2-1-3-7-12)18-17(15)19(23)13-8-4-5-9-14(13)20(18)24/h1-11,22H,21H2
• InChIKey: XUDJOVURIXHNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-(phenylamino)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: C.I. disperse blue 19
• Synonyms: 1-amino-4-phenylaminoanthraquinone

Database IDs

• CAS Number: 4395-65-7

CALCULATED PROPERTIES

• Acid pKa: 19.506115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.4790354
• LogD (pH = 7.4): 5.479697
• Log P: 5.479706
• Molar Refractivity: 94.3376 cm^3
• Polarizability: 35.186104 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%